USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 92 hydrogens (7 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 ASN H1 : A 1 ASN N : A 15 GLY C :(NH2R) USER MOD NoAdj-H: A 1 ASN H2 : A 1 ASN N : A 15 GLY C :(NH2R) USER MOD NoAdj-H: A 12 HYP H : A 12 HYP N : A 11 HIS C :(H bumps) USER MOD Single : A 1 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 ASN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HE2:sc= 0.525 K(o=0.52,f=-4!) USER MOD Single : A 12 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 8.224 -3.425 -5.457 1.00 0.00 N ATOM 2 CA ASN A 1 7.525 -4.536 -6.092 1.00 0.00 C ATOM 3 C ASN A 1 6.308 -4.042 -6.864 1.00 0.00 C ATOM 4 O ASN A 1 6.144 -4.331 -8.046 1.00 0.00 O ATOM 5 CB ASN A 1 7.091 -5.564 -5.042 1.00 0.00 C ATOM 6 CG ASN A 1 6.299 -6.715 -5.638 1.00 0.00 C ATOM 7 OD1 ASN A 1 6.793 -7.451 -6.487 1.00 0.00 O ATOM 8 ND2 ASN A 1 5.061 -6.879 -5.192 1.00 0.00 N ATOM 0 H3 ASN A 1 9.049 -3.786 -4.937 1.00 0.00 H new ATOM 0 HA ASN A 1 8.213 -5.010 -6.793 1.00 0.00 H new ATOM 0 HB2 ASN A 1 7.974 -5.958 -4.539 1.00 0.00 H new ATOM 0 HB3 ASN A 1 6.487 -5.068 -4.282 1.00 0.00 H new ATOM 0 HD21 ASN A 1 4.484 -7.638 -5.556 1.00 0.00 H new ATOM 0 HD22 ASN A 1 4.685 -6.246 -4.485 1.00 0.00 H new ATOM 15 N GLY A 2 5.456 -3.298 -6.181 1.00 0.00 N ATOM 16 CA GLY A 2 4.258 -2.774 -6.799 1.00 0.00 C ATOM 17 C GLY A 2 3.390 -2.079 -5.790 1.00 0.00 C ATOM 18 O GLY A 2 3.894 -1.416 -4.886 1.00 0.00 O ATOM 0 H GLY A 2 5.574 -3.045 -5.200 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.529 -2.077 -7.592 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.700 -3.586 -7.265 1.00 0.00 H new ATOM 22 N VAL A 3 2.094 -2.246 -5.932 1.00 0.00 N ATOM 23 CA VAL A 3 1.142 -1.649 -5.009 1.00 0.00 C ATOM 24 C VAL A 3 0.686 -2.687 -3.989 1.00 0.00 C ATOM 25 O VAL A 3 0.358 -3.817 -4.345 1.00 0.00 O ATOM 26 CB VAL A 3 -0.091 -1.080 -5.739 1.00 0.00 C ATOM 27 CG1 VAL A 3 -0.949 -0.257 -4.789 1.00 0.00 C ATOM 28 CG2 VAL A 3 0.325 -0.252 -6.945 1.00 0.00 C ATOM 0 H VAL A 3 1.669 -2.793 -6.681 1.00 0.00 H new ATOM 0 HA VAL A 3 1.649 -0.825 -4.507 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.688 -1.919 -6.096 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.813 0.134 -5.326 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.288 -0.887 -3.966 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.362 0.572 -4.394 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.563 0.138 -7.442 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.952 0.578 -6.618 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.885 -0.878 -7.640 1.00 0.00 H new ATOM 38 N CYS A 4 0.665 -2.292 -2.730 1.00 0.00 N ATOM 39 CA CYS A 4 0.246 -3.174 -1.650 1.00 0.00 C ATOM 40 C CYS A 4 -0.801 -2.478 -0.793 1.00 0.00 C ATOM 41 O CYS A 4 -0.636 -1.316 -0.417 1.00 0.00 O ATOM 42 CB CYS A 4 1.442 -3.582 -0.778 1.00 0.00 C ATOM 43 SG CYS A 4 2.615 -4.740 -1.569 1.00 0.00 S ATOM 0 H CYS A 4 0.936 -1.357 -2.425 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.182 -4.075 -2.090 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.984 -2.682 -0.487 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.066 -4.038 0.138 1.00 0.00 H new ATOM 48 N CYS A 5 -1.875 -3.182 -0.488 1.00 0.00 N ATOM 49 CA CYS A 5 -2.945 -2.626 0.318 1.00 0.00 C ATOM 50 C CYS A 5 -2.876 -3.179 1.733 1.00 0.00 C ATOM 51 O CYS A 5 -2.942 -4.387 1.944 1.00 0.00 O ATOM 52 CB CYS A 5 -4.302 -2.944 -0.315 1.00 0.00 C ATOM 53 SG CYS A 5 -4.432 -2.453 -2.067 1.00 0.00 S ATOM 0 H CYS A 5 -2.030 -4.145 -0.788 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.828 -1.543 0.362 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.488 -4.015 -0.233 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.084 -2.440 0.253 1.00 0.00 H new ATOM 58 N GLY A 6 -2.723 -2.281 2.691 1.00 0.00 N ATOM 59 CA GLY A 6 -2.628 -2.680 4.082 1.00 0.00 C ATOM 60 C GLY A 6 -3.908 -2.425 4.852 1.00 0.00 C ATOM 61 O GLY A 6 -4.940 -3.033 4.578 1.00 0.00 O ATOM 0 H GLY A 6 -2.662 -1.275 2.531 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.382 -3.740 4.136 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.810 -2.138 4.556 1.00 0.00 H new ATOM 65 N TYR A 7 -3.824 -1.517 5.819 1.00 0.00 N ATOM 66 CA TYR A 7 -4.955 -1.141 6.668 1.00 0.00 C ATOM 67 C TYR A 7 -5.995 -0.321 5.900 1.00 0.00 C ATOM 68 O TYR A 7 -6.295 0.817 6.257 1.00 0.00 O ATOM 69 CB TYR A 7 -4.453 -0.367 7.897 1.00 0.00 C ATOM 70 CG TYR A 7 -3.295 0.576 7.613 1.00 0.00 C ATOM 71 CD1 TYR A 7 -3.399 1.583 6.658 1.00 0.00 C ATOM 72 CD2 TYR A 7 -2.096 0.454 8.305 1.00 0.00 C ATOM 73 CE1 TYR A 7 -2.343 2.436 6.401 1.00 0.00 C ATOM 74 CE2 TYR A 7 -1.036 1.304 8.052 1.00 0.00 C ATOM 75 CZ TYR A 7 -1.164 2.292 7.100 1.00 0.00 C ATOM 76 OH TYR A 7 -0.109 3.137 6.842 1.00 0.00 O ATOM 0 H TYR A 7 -2.963 -1.016 6.039 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.447 -2.056 6.998 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.281 0.208 8.313 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -4.146 -1.081 8.661 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -4.321 1.700 6.108 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.991 -0.318 9.053 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.441 3.212 5.656 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.111 1.194 8.598 1.00 0.00 H new ATOM 0 HH TYR A 7 0.647 2.903 7.420 1.00 0.00 H new ATOM 86 N LYS A 8 -6.525 -0.920 4.838 1.00 0.00 N ATOM 87 CA LYS A 8 -7.526 -0.288 3.981 1.00 0.00 C ATOM 88 C LYS A 8 -6.908 0.899 3.244 1.00 0.00 C ATOM 89 O LYS A 8 -7.560 1.909 2.981 1.00 0.00 O ATOM 90 CB LYS A 8 -8.754 0.146 4.800 1.00 0.00 C ATOM 91 CG LYS A 8 -9.960 0.525 3.955 1.00 0.00 C ATOM 92 CD LYS A 8 -11.088 1.074 4.811 1.00 0.00 C ATOM 93 CE LYS A 8 -12.263 1.524 3.959 1.00 0.00 C ATOM 94 NZ LYS A 8 -13.353 2.113 4.785 1.00 0.00 N ATOM 0 H LYS A 8 -6.271 -1.863 4.545 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.864 -1.015 3.243 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -9.035 -0.665 5.472 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.479 0.996 5.424 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.668 1.270 3.215 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -10.310 -0.349 3.406 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.418 0.309 5.514 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -10.723 1.914 5.402 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -11.922 2.259 3.230 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -12.651 0.674 3.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -14.136 2.408 4.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -13.696 1.404 5.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.990 2.939 5.301 1.00 0.00 H new ATOM 108 N LEU A 9 -5.638 0.754 2.902 1.00 0.00 N ATOM 109 CA LEU A 9 -4.910 1.784 2.186 1.00 0.00 C ATOM 110 C LEU A 9 -3.833 1.142 1.328 1.00 0.00 C ATOM 111 O LEU A 9 -2.974 0.410 1.832 1.00 0.00 O ATOM 112 CB LEU A 9 -4.282 2.781 3.165 1.00 0.00 C ATOM 113 CG LEU A 9 -3.524 3.944 2.516 1.00 0.00 C ATOM 114 CD1 LEU A 9 -4.467 4.805 1.689 1.00 0.00 C ATOM 115 CD2 LEU A 9 -2.827 4.782 3.579 1.00 0.00 C ATOM 0 H LEU A 9 -5.087 -0.078 3.113 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.605 2.327 1.546 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.070 3.190 3.797 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.597 2.241 3.818 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.767 3.532 1.849 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.909 5.625 1.237 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.920 4.198 0.905 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.249 5.209 2.332 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.293 5.604 3.102 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.568 5.183 4.270 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.120 4.160 4.127 1.00 0.00 H new ATOM 127 N CYS A 10 -3.886 1.402 0.034 1.00 0.00 N ATOM 128 CA CYS A 10 -2.919 0.840 -0.890 1.00 0.00 C ATOM 129 C CYS A 10 -1.782 1.822 -1.134 1.00 0.00 C ATOM 130 O CYS A 10 -2.006 3.007 -1.366 1.00 0.00 O ATOM 131 CB CYS A 10 -3.599 0.471 -2.208 1.00 0.00 C ATOM 132 SG CYS A 10 -5.105 -0.538 -2.002 1.00 0.00 S ATOM 0 H CYS A 10 -4.589 1.999 -0.401 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.502 -0.065 -0.449 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.856 1.386 -2.742 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.890 -0.074 -2.832 1.00 0.00 H new ATOM 137 N HIS A 11 -0.562 1.318 -1.074 1.00 0.00 N ATOM 138 CA HIS A 11 0.627 2.129 -1.287 1.00 0.00 C ATOM 139 C HIS A 11 1.733 1.255 -1.856 1.00 0.00 C ATOM 140 O HIS A 11 1.688 0.036 -1.703 1.00 0.00 O ATOM 141 CB HIS A 11 1.084 2.792 0.026 1.00 0.00 C ATOM 142 CG HIS A 11 1.525 1.831 1.098 1.00 0.00 C ATOM 143 ND1 HIS A 11 2.691 1.091 1.028 1.00 0.00 N ATOM 144 CD2 HIS A 11 0.939 1.489 2.270 1.00 0.00 C ATOM 145 CE1 HIS A 11 2.800 0.339 2.105 1.00 0.00 C ATOM 146 NE2 HIS A 11 1.751 0.562 2.875 1.00 0.00 N ATOM 0 H HIS A 11 -0.366 0.337 -0.877 1.00 0.00 H new ATOM 0 HA HIS A 11 0.392 2.924 -1.995 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.907 3.472 -0.194 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.266 3.398 0.415 1.00 0.00 H new ATOM 0 HD1 HIS A 11 3.363 1.122 0.261 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.007 1.874 2.657 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.609 -0.343 2.321 1.00 0.00 H new HETATM 154 N HYP A 12 2.739 1.853 -2.510 1.00 0.00 N HETATM 155 CA HYP A 12 3.848 1.081 -3.077 1.00 0.00 C HETATM 156 C HYP A 12 4.563 0.248 -2.022 1.00 0.00 C HETATM 157 O HYP A 12 4.777 0.703 -0.894 1.00 0.00 O HETATM 158 CB HYP A 12 4.773 2.158 -3.631 1.00 0.00 C HETATM 159 CG HYP A 12 3.843 3.247 -4.031 1.00 0.00 C HETATM 160 CD HYP A 12 2.681 3.217 -3.080 1.00 0.00 C HETATM 161 OD1 HYP A 12 3.346 3.052 -5.337 1.00 0.00 O HETATM 0 HD23 HYP A 12 1.737 3.398 -3.594 1.00 0.00 H new HETATM 0 HD22 HYP A 12 2.775 3.980 -2.307 1.00 0.00 H new HETATM 0 HG HYP A 12 4.377 4.197 -4.006 1.00 0.00 H new HETATM 0 HD1 HYP A 12 2.737 3.784 -5.568 1.00 0.00 H new HETATM 0 HB3 HYP A 12 5.488 2.497 -2.881 1.00 0.00 H new HETATM 0 HB2 HYP A 12 5.351 1.792 -4.480 1.00 0.00 H new HETATM 0 HA HYP A 12 3.514 0.363 -3.826 1.00 0.00 H new ATOM 169 N CYS A 13 4.903 -0.975 -2.387 1.00 0.00 N ATOM 170 CA CYS A 13 5.580 -1.889 -1.479 1.00 0.00 C ATOM 171 C CYS A 13 7.083 -1.613 -1.476 1.00 0.00 C ATOM 172 O CYS A 13 7.531 -0.580 -1.973 1.00 0.00 O ATOM 173 CB CYS A 13 5.312 -3.338 -1.898 1.00 0.00 C ATOM 174 SG CYS A 13 3.742 -3.575 -2.791 1.00 0.00 S ATOM 0 H CYS A 13 4.720 -1.362 -3.313 1.00 0.00 H new ATOM 0 HA CYS A 13 5.194 -1.735 -0.472 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.132 -3.680 -2.529 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.310 -3.968 -1.008 1.00 0.00 H new ATOM 179 N ALA A 14 7.859 -2.543 -0.932 1.00 0.00 N ATOM 180 CA ALA A 14 9.310 -2.400 -0.874 1.00 0.00 C ATOM 181 C ALA A 14 9.964 -2.721 -2.218 1.00 0.00 C ATOM 182 O ALA A 14 10.822 -3.593 -2.305 1.00 0.00 O ATOM 183 CB ALA A 14 9.878 -3.291 0.223 1.00 0.00 C ATOM 0 H ALA A 14 7.506 -3.408 -0.523 1.00 0.00 H new ATOM 0 HA ALA A 14 9.536 -1.359 -0.642 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.962 -3.178 0.259 1.00 0.00 H new ATOM 0 HB2 ALA A 14 9.451 -3.003 1.183 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.629 -4.331 0.013 1.00 0.00 H new ATOM 189 N GLY A 15 9.551 -2.010 -3.263 1.00 0.00 N ATOM 190 CA GLY A 15 10.110 -2.238 -4.581 1.00 0.00 C ATOM 191 C GLY A 15 9.525 -3.456 -5.249 1.00 0.00 C ATOM 192 O GLY A 15 10.236 -4.405 -5.569 1.00 0.00 O ATOM 0 H GLY A 15 8.839 -1.281 -3.219 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.931 -1.363 -5.205 1.00 0.00 H new ATOM 0 HA3 GLY A 15 11.191 -2.355 -4.499 1.00 0.00 H new TER 196 GLY A 15